Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 111, Issue 42, Pages 12053-12058Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp072032f
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Quantum chemical calculations of undistorted poly(phenylene vinylene) chains at zero temperature exhibit chromophores which are delocalized over the whole polymer. We demonstrate with molecular dynamics simulations that chromophore localization in agreement with experiment can be obtained if the system is simulated at finite temperature. The dependence of the chromophore localization on the temperature is investigated.
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